25201302
-OEChem-03232317153D
84 87 0 1 0 0 0 0 0999 V2000
-0.2500 -2.5196 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5781 -0.1995 -1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 1.1154 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2420 -0.2669 0.5203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3965 0.7346 0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4634 1.0289 0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2528 -0.0852 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 0.8111 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -0.2692 0.8052 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1541 -0.7245 1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 1.6333 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.2630 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 1.7235 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 -1.3664 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 -0.9721 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 -0.8060 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4031 1.8782 0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3520 -1.3495 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 1.5375 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 2.2003 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 -0.6973 -1.4599 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5193 0.4729 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 2.1696 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 1.4145 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 -2.1554 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4892 -2.4167 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 2.5654 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 0.3268 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7662 -0.1839 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4309 -1.2308 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5354 -2.4693 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8209 -1.6369 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 0.1774 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1290 0.0660 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 -1.8033 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 -0.2420 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 0.9893 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 2.6277 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 0.1810 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 -1.1298 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 1.5417 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5044 2.7616 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 -2.0260 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 -0.7791 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 -1.7460 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 -0.1064 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 2.6339 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 -1.5930 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 -1.0595 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 2.3898 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2164 1.9398 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 1.9838 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 2.3110 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0130 3.1871 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 -1.4378 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1038 0.9339 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 0.1303 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6022 2.3143 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 3.1256 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 1.9716 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 2.2796 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 1.0729 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 -2.7755 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6065 -1.5117 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 -2.8462 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9621 -3.0491 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9120 -3.0850 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3261 -1.9410 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 1.8517 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 3.2285 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3578 3.2023 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -3.1916 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 0.7199 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -0.5213 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0214 0.1583 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6757 -0.5964 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4419 0.6777 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5391 -0.8008 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 -2.8715 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0347 -3.2603 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 -2.2485 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7729 -2.0927 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2817 -2.3580 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4789 -0.7638 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 72 1 0 0 0 0
2 21 1 0 0 0 0
2 75 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
25201302
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
36
41
25
34
19
5
37
10
28
40
30
18
15
13
26
45
46
39
29
14
38
4
27
16
33
20
6
11
47
24
31
17
12
21
35
9
8
44
23
7
42
43
2
3
32
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.14
15 0.14
18 0.28
2 -0.68
21 0.28
4 0.14
6 0.14
7 -0.28
72 0.4
75 0.4
8 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
3 14 25 26 hydrophobe
3 30 31 32 hydrophobe
5 17 24 28 29 30 hydrophobe
5 3 4 5 10 12 rings
6 3 4 7 8 11 13 rings
6 6 7 8 9 15 16 rings
6 6 9 14 19 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
01808A9600000001
> <PUBCHEM_MMFF94_ENERGY>
123.0045
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.023
> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18409730685592941337
12011746 2 18113611309327414369
12166972 35 18272654575870325032
13224815 77 18334291011553048801
13533116 47 17988925592101688328
13782708 43 18413672418167951914
14117953 113 18261664918495660821
15021287 119 18408610275181661228
15183329 4 18040715845144015170
15352257 5 18273496758943507902
15439362 3 17482560689885504673
17349148 13 17059784428197879192
18603816 31 16988551447033922543
18927931 339 17748832925202317625
19377110 9 14477245959643363284
19958102 18 18413387653104192894
2026 5 18131632253578910518
20567600 247 18060415794831568070
21033650 10 17240760628089822717
21267235 1 18114187462184214841
21279426 13 17894350003678601432
21682296 61 18341901758020743438
21709351 56 18040151837927376428
22393880 68 18187634838930369741
23559900 14 18113618984903548976
23569914 152 17615943544550975302
23569943 247 18195245504285050322
23576562 1 16444203078327921494
3004659 81 18334574647251626704
3383291 50 18413669119770979026
4015057 19 18339646745271217736
4058900 60 15864066525524518696
4340502 62 12463577279370368220
437815 12 18408606946851149148
5104073 3 13613946872769853362
59755656 215 17967529048200718722
6328613 192 11674870095953098606
> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
17.67
2.69
1.63
29.88
0.13
-0.17
9.79
5.8
0.72
0.35
-1.54
-0.06
0.69
> <PUBCHEM_SHAPE_SELFOVERLAP>
1346.137
> <PUBCHEM_SHAPE_VOLUME>
366.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$